ethyl 4-(ethylamino)-3-nitrobenzoate

• ChemBase ID: 229572
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: [N+](=O)(c1cc(C(=O)OCC)ccc1NCC)[O-]
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])NCC
• InChI: InChI=1S/C11H14N2O4/c1-3-12-9-6-5-8(11(14)17-4-2)7-10(9)13(15)16/h5-7,12H,3-4H2,1-2H3
• InChIKey: IMXVAPWRGKQKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(ethylamino)-3-nitrobenzoate
• IUPAC Traditional name: ethyl 4-(ethylamino)-3-nitrobenzoate
• Synonyms: 4-Ethylamino-3-nitro-benzoic acid ethyl ester

Database IDs

• CAS Number: 91182-00-2
• MDL Number: MFCD03147222
• PubChem SID: 164285482
• PubChem CID: 3728418

CALCULATED PROPERTIES

• Acid pKa: 14.132747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.753101
• LogD (pH = 7.4): 2.7531009
• Log P: 2.753101
• Molar Refractivity: 65.099 cm^3
• Polarizability: 23.340042 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 3.402

Product Information

• Purity: 95%